methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate

C24H27NO6 — CID 11553639

IUPACmethyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)N(Cc2ccc(OC)cc2)C[C@H]2C(=O)O[C@]21C
InChIInChI=1S/C24H27NO6/c1-23-20(21(26)31-23)14-25(13-17-9-11-19(28-2)12-10-17)24(23,22(27)29-3)16-30-15-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3/t20-,23+,24-/m0/s1
InChIKeyMODRVANGVROPAR-ZTCOLXNVSA-N
MW425.48 g/mol
LogP2.57
Rot. Bonds8

About methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate

methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 11553639) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID11553639
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Namemethyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate
SMILESCOC(=O)[C@]1(COCc2ccccc2)N(Cc2ccc(OC)cc2)C[C@H]2C(=O)O[C@]21C
InChIInChI=1S/C24H27NO6/c1-23-20(21(26)31-23)14-25(13-17-9-11-19(28-2)12-10-17)24(23,22(27)29-3)16-30-15-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3/t20-,23+,24-/m0/s1
InChIKeyMODRVANGVROPAR-ZTCOLXNVSA-N
XLogP2.57
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate with MolForge

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Related Compounds

2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
CID 11375322
(4-methoxyphenyl)methyl (2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 146496894
(1R,4R,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 16680069
methyl (3aR,6R,6aS)-5-[(4-methoxyphenyl)methyl]-6a-methyl-2,4-dioxo-6-(phenylmethoxymethyl)-3,3a-dihydrofuro[2,3-c]pyrrole-6-carboxylate
CID 25033976
Benzyl 1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrolidine-2-carboxylate
CID 101867191
ethyl (2S,3S)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate
CID 102054571
ethyl (2S,3R)-2-benzyl-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidine-2-carboxylate
CID 102054574
(1R,4S,5S)-4-(2-chloroethyl)-2-[(4-methoxyphenyl)methyl]-5-methyl-1-(phenylmethoxymethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 102084926
ditert-butyl (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-3-oxo-3a,4,7,7a-tetrahydroisoindole-1,1-dicarboxylate
CID 102360723
(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 134880764
dimethyl (2S,5R,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate
CID 134924667
dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate
CID 134925355

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate (CID 11553639) is methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate is COC(=O)[C@]1(COCc2ccccc2)N(Cc2ccc(OC)cc2)C[C@H]2C(=O)O[C@]21C.
What is the InChIKey of methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is MODRVANGVROPAR-ZTCOLXNVSA-N. The full InChI is InChI=1S/C24H27NO6/c1-23-20(21(26)31-23)14-25(13-17-9-11-19(28-2)12-10-17)24(23,22(27)29-3)16-30-15-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3/t20-,23+,24-/m0/s1.
What are the key properties of methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate?
methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5R)-3-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-4-(phenylmethoxymethyl)-6-oxa-3-azabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 11553639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).